Length
501
Pocket druggability (P2Rank · AlphaFold DB model)
0.926
Direct ligand evidence
0
167 total records
Functional annotation
1 EC
1 GO
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Risks to review
Human similarity
Top human hit identity: 57.971%. This target also has a predicted binding pocket (P2Rank 0.93) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
54 of 4744 screened genomes (1.1%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.93) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.93, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.
Evidence coverage
Core evidence streams are available for this target.
Terms and data sources used on this page
PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.
AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.
ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.
pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.
FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.
Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.
PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.
ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.
ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.
LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.
Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.
DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.
Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.
EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.
KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.
Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.
Prioritization evidence
Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.
Off-target risk
- Human off-target
- Hit
- Human identity (%)
- 57.971 Lower values reduce human off-target concern.
- Human E-value
- 2.28e-13
- Gut microbiome similarity
- 1.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 33.636 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 93.87 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelP2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
Druggability (P2Rank)
0.926
Druggability (FPocket)
0.932
ColabFold model
Core conservation
Accessory gene
Gut microbiome
54 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MQHPSKPLAKTRQGTLAGSAEQGIHIWRGIPYAAPPVGPLRWRAPQPAARWQGVRPAETFSAASWQDIDYCRELGGGDPGAFSEDCLYLNVWAPASAAQPLPVMVWLHGGGFTIGAGSLPPYDGKALASRDVVVVTVNYRLGHLGFFAHPALEEEAGERLYNFALLDQIAALQWVQENIHAFGGDAANVTLFGESAGARSVLSLMASPKAKGLFHKAIIQSGYTLPDLPREKALEKGRLLAEHFALPQASAEELRAIPAEAFWSLTAPLNTGPAPIVGDAVLPQPMLETFFAGRQHPIPVMIGSNSDEASVMAVFGVDIAGQIQKLRRERRLGLGLIKLLYPGVKGDEALGREVCRDMAFTTLGYVVMQAQQRVGQPCWRYWFDYVAEAEHDAYPHGAWHGNEVPYVFDNLRLTDPVRQYASEADLAFAAQVADYWTQFARLASGEQTLSGAVRWPACLRGRDRLLRIGLHKRAGFKVENRFMRARLALFRRVMKHHVTLE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
1 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
1- GO:0004104 Catalysis of the reaction: an acylcholine + H2O = choline + a carboxylic acid anion.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
17 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 5 | 500 | Gene3D | G3DSA:3.40.50.1820 | alpha/beta hydrolase |
| 5 | 500 | InterPro | IPR029058 | Alpha/Beta hydrolase fold |
| 84 | 94 | ProSitePatterns | PS00941 | Carboxylesterases type-B signature 2. |
| 84 | 94 | InterPro | IPR019819 | Carboxylesterase type B, conserved site |
| 6 | 495 | SUPERFAMILY | SSF53474 | alpha/beta-Hydrolases |
| 6 | 495 | InterPro | IPR029058 | Alpha/Beta hydrolase fold |
| 353 | 475 | Pfam | PF00135 | Carboxylesterase family |
| 353 | 475 | InterPro | IPR002018 | Carboxylesterase, type B |
| 6 | 327 | Pfam | PF00135 | Carboxylesterase family |
| 6 | 327 | InterPro | IPR002018 | Carboxylesterase, type B |
| 182 | 197 | ProSitePatterns | PS00122 | Carboxylesterases type-B serine active site. |
| 182 | 197 | InterPro | IPR019826 | Carboxylesterase type B, active site |
| 400 | 412 | PRINTS | PR00878 | Cholinesterase signature |
| 400 | 412 | InterPro | IPR000997 | Cholinesterase |
| 108 | 137 | PRINTS | PR00878 | Cholinesterase signature |
| 108 | 137 | InterPro | IPR000997 | Cholinesterase |
| 7 | 460 | PANTHER | PTHR11559 | CARBOXYLESTERASE |
3D structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.926
Surrounding area
Pocket 2
P2Rank #2
0.868
Likely same site as FPocket 37
5.1 Å
20 shared residues
74% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.411
Surrounding area
Pocket 4
P2Rank #4
0.137
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #37
0.932
Unusual size
Likely same site as P2Rank 2
5.1 Å
20 shared residues
74% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:195-195
Acyl-ester intermediate
UniProt: Active site:308-308
Charge relay system
UniProt: Active site:400-400
Charge relay system
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.934
Surrounding area
Pocket 2
P2Rank #2
0.824
Likely same site as FPocket 33
1.2 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.389
Surrounding area
Pocket 4
P2Rank #4
0.248
Surrounding area
Pocket 5
P2Rank #5
0.122
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #33
0.682
Likely same site as P2Rank 2
1.2 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:195-195
Acyl-ester intermediate
UniProt: Active site:308-308
Charge relay system
UniProt: Active site:400-400
Charge relay system
All structural evidence
Structural evidence
0 + 2Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold DB
AF_A0A0H3GTK4
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0532
|
ColabFold | — | — | full sequence | — | Loaded |
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
167 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
117
records from similar proteins
Structural ligands
17
0 loaded crystals
Measured bioactivity
100
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CFQ RCSB PDB | P04058 | 369.2 Da LogP 4.44 TPSA 49.5 | ✓ Ro5 | ✓ Clean |
C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F
|
|
| CHD RCSB PDB | P23141 | 408.6 Da LogP 3.45 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…
|
|
| DME RCSB PDB | P04058 | 258.5 Da LogP 3.52 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
|
|
| EDR RCSB PDB | P04058 | 166.2 Da LogP 1.98 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
CC[N+](C)(C)c1cccc(c1)O
|
|
| FJN RCSB PDB | P04058 | 673.8 Da LogP 2.80 TPSA 133.9 | 1 viol. | ✓ Clean |
C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2[C@@H]4CCCCN4…
|
|
| G3X RCSB PDB | P04058 | 398.5 Da LogP 3.10 TPSA 45.2 | ✓ Ro5 | ✓ Clean |
COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@](C2)CCCN5CCCCC…
|
|
| HTQ RCSB PDB | P23141 | 275.3 Da LogP 1.89 TPSA 49.8 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3)O
|
|
| MF2 RCSB PDB | P04058 | 270.4 Da LogP 2.18 TPSA 41.6 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(C[C@@H](O1)C)CCCCCCCCNC=O
|
|
| NAF RCSB PDB | P04058 | 250.2 Da LogP 1.58 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)c1cccc(c1)C(C(F)(F)F)(O)O
|
|
| PE7 RCSB PDB | P04058 | 342.5 Da LogP 0.01 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
C(COCCOCCOCCOCCOCCOCCS)O
|
|
| PLM RCSB PDB | P23141 | 256.4 Da LogP 5.55 TPSA 37.3 | 1 viol. | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)O
|
|
| SIA RCSB PDB | P23141 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H]…
|
|
| TCH RCSB PDB | P23141 | 515.7 Da LogP 2.37 TPSA 144.2 | 1 viol. | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…
|
|
| TJH RCSB PDB | P04058 | 447.9 Da LogP 4.44 TPSA 91.3 | ✓ Ro5 | Alert |
c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c…
|
|
| VXA RCSB PDB | P04058 | 79.0 Da LogP -0.55 TPSA 40.1 | ✓ Ro5 | ✓ Clean |
C[P@H](=O)[O-]
|
|
| WW2 RCSB PDB | P23141 | 180.2 Da LogP 3.13 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
C[P@](=O)(OC1CCCCC1)F
|
|
| XE RCSB PDB | P04058 | 131.3 Da LogP 0.00 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[Xe]
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL525622 ChEMBL | P04058 | 10.82 ~0.0 nM | 232.2 Da LogP 2.63 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL606348 ChEMBL | P04058 | 10.70 ~0.0 nM | 390.5 Da LogP 4.18 TPSA 63.7 | ✓ Ro5 | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(OC)cc(OC)c1…
|
| CHEMBL594870 ChEMBL | P04058 | 10.61 ~0.0 nM | 360.5 Da LogP 4.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1)c1c…
|
| CHEMBL193228 ChEMBL | P23141 | 10.54 ~0.0 nM | 368.0 Da LogP 4.28 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
|
| CHEMBL596236 ChEMBL | P04058 | 10.39 ~0.0 nM | 355.4 Da LogP 4.03 TPSA 69.0 | ✓ Ro5 | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(C#N)cc1)c1…
|
| CHEMBL3221007 ChEMBL | P04058 | 10.35 ~0.0 nM | 548.8 Da LogP 8.66 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4ccccc2…
|
| CHEMBL593933 ChEMBL | P04058 | 10.35 ~0.0 nM | 390.5 Da LogP 4.18 TPSA 63.7 | ✓ Ro5 | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1OC)c…
|
| TZ5 ChEMBL | P04058 | 10.11 ~0.1 nM | 661.9 Da LogP 8.05 TPSA 111.5 | 2 viol. | ✓ Clean |
c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn…
|
| CHEMBL606372 ChEMBL | P04058 | 9.92 ~0.1 nM | 399.5 Da LogP 4.89 TPSA 48.5 | ✓ Ro5 | Alert |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccc(N(C)C)…
|
| CHEMBL208599 ChEMBL | P04058 | 9.89 ~0.1 nM | 298.8 Da LogP 4.86 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
|
| CHEMBL3221005 ChEMBL | P04058 | 9.89 ~0.1 nM | 520.7 Da LogP 7.88 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4ccccc24)…
|
| CHEMBL2393107 ChEMBL | P04058 | 9.52 ~0.3 nM | 640.3 Da LogP 8.43 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc…
|
| CHEMBL467451 ChEMBL | P23141 | 9.52 ~0.3 nM | 334.4 Da LogP 2.79 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
|
| CHEMBL4290236 ChEMBL | P23141 | 9.48 ~0.3 nM | 310.3 Da LogP 3.82 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
Cc1coc2c1c(=O)oc(=O)c1c3c(ccc12)C(C)(C)CCC3
|
| CHEMBL315634 ChEMBL | P04058 | 9.41 ~0.4 nM | 202.2 Da LogP 2.99 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCc1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL86546 ChEMBL | P04058 | 9.41 ~0.4 nM | 242.1 Da LogP 3.45 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
|
| CHEMBL463556 ChEMBL | P23141 | 9.40 ~0.4 nM | 346.5 Da LogP 3.90 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
|
| CHEMBL467450 ChEMBL | P23141 | 9.40 ~0.4 nM | 362.5 Da LogP 3.57 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
|
| CHEMBL3221566 ChEMBL | P04058 | 9.38 ~0.4 nM | 626.2 Da LogP 8.04 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCNc2c3c(nc4…
|
| CHEMBL4293626 ChEMBL | P23141 | 9.38 ~0.4 nM | 312.4 Da LogP 3.26 TPSA 56.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3
|
| CHEMBL155514 ChEMBL | Q91WG0 | 9.30 ~0.5 nM | 291.2 Da LogP 3.12 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
CCCCCC[Se](=O)CC(=O)C(F)(F)F
|
| CHEMBL2393227 ChEMBL | P04058 | 9.30 ~0.5 nM | 583.2 Da LogP 9.31 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)…
|
| CHEMBL413727 ChEMBL | P23141 | 9.30 ~0.5 nM | 244.3 Da LogP 3.92 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCc1ccccc1)C(F)(F)F
|
| CHEMBL464002 ChEMBL | P23141 | 9.30 ~0.5 nM | 318.4 Da LogP 3.12 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
|
| CHEMBL460806 ChEMBL | P23141 | 9.22 ~0.6 nM | 290.3 Da LogP 2.34 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
|
| CHEMBL460807 ChEMBL | P23141 | 9.22 ~0.6 nM | 306.3 Da LogP 2.00 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
|
| CHEMBL448922 ChEMBL | P23141 | 9.15 ~0.7 nM | 258.3 Da LogP 3.45 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCc1ccccc1)c1ncno1
|
| CHEMBL449775 ChEMBL | P23141 | 9.15 ~0.7 nM | 278.3 Da LogP 1.22 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
|
| CHEMBL540657 ChEMBL | P04058 | 9.14 ~0.7 nM | 697.3 Da LogP 5.05 TPSA 111.5 | 2 viol. | ✓ Clean |
Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4…
|
| CHEMBL2393229 ChEMBL | P04058 | 9.11 ~0.8 nM | 611.3 Da LogP 10.09 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cc(C…
|
| CHEMBL483090 ChEMBL | P04058 | 9.10 ~0.8 nM | 466.7 Da LogP 4.82 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCC…
|
| CHEMBL1812859 ChEMBL | P23141 | 9.08 ~0.8 nM | 282.5 Da LogP 5.63 TPSA 34.1 | 1 viol. | Alert |
CCCCCCCCC(=O)C(=O)CCCCCCCC
|
| CHEMBL605303 ChEMBL | P04058 | 9.07 ~0.9 nM | 390.5 Da LogP 4.26 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OCC)c1…
|
| CHEMBL3221009 ChEMBL | P04058 | 9.04 ~0.9 nM | 576.8 Da LogP 9.44 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cccc…
|
| CHEMBL175854 ChEMBL | P23141 | 9.00 ~1.0 nM | 294.4 Da LogP 4.21 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
|
| CHEMBL449475 ChEMBL | P23141 | 9.00 ~1.0 nM | 230.2 Da LogP 1.83 TPSA 49.7 | ✓ Ro5 | ✓ Clean |
CCCCCCOCC(O)(O)C(F)(F)F
|
| CHEMBL91416 ChEMBL | P23141 | 9.00 ~1.0 nM | 258.3 Da LogP 4.31 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCc1ccccc1)C(F)(F)F
|
| CHEMBL2393108 ChEMBL | P04058 | 8.99 ~1.0 nM | 555.2 Da LogP 8.53 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4cc(Cl)cc…
|
| CHEMBL3217792 ChEMBL | P04058 | 8.99 ~1.0 nM | 598.2 Da LogP 7.26 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCNc2c3c(nc4cc…
|
| CHEMBL3221283 ChEMBL | P04058 | 8.99 ~1.0 nM | 605.8 Da LogP 7.77 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc…
|
| CHEMBL2393109 ChEMBL | P04058 | 8.94 ~1.1 nM | 626.2 Da LogP 8.04 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4…
|
| CHEMBL3221006 ChEMBL | P04058 | 8.86 ~1.4 nM | 534.7 Da LogP 8.27 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4ccccc24…
|
| CHEMBL235503 ChEMBL | P23141 | 8.82 ~1.5 nM | 232.2 Da LogP 3.37 TPSA 34.1 | ✓ Ro5 | Alert |
O=C1C(=O)c2c3ccccc3cc3cccc1c23
|
| CHEMBL3221008 ChEMBL | P04058 | 8.81 ~1.5 nM | 562.8 Da LogP 9.05 TPSA 66.1 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4ccccc…
|
| CHEMBL192139 ChEMBL | P23141 | 8.80 ~1.6 nM | 279.1 Da LogP 4.06 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
|
| CHEMBL594187 ChEMBL | P04058 | 8.79 ~1.6 nM | 370.5 Da LogP 5.21 TPSA 45.2 | 1 viol. | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(C)=C/c1ccccc1)…
|
| CHEMBL3221292 ChEMBL | P04058 | 8.78 ~1.7 nM | 626.2 Da LogP 8.04 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCNc2c3c(nc4…
|
| CHEMBL595114 ChEMBL | P04058 | 8.74 ~1.8 nM | 356.5 Da LogP 4.82 TPSA 45.2 | ✓ Ro5 | ✓ Clean |
C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1)c1c…
|
| CHEMBL238062 ChEMBL | P04058 | 8.70 ~2.0 nM | 483.7 Da LogP 4.53 TPSA 64.9 | ✓ Ro5 | ✓ Clean |
CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@…
|
| CHEMBL238063 ChEMBL | P04058 | 8.70 ~2.0 nM | 497.8 Da LogP 4.92 TPSA 64.9 | ✓ Ro5 | ✓ Clean |
CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(…
|
| CHEMBL93675 ChEMBL | P23141 | 8.70 ~2.0 nM | 196.2 Da LogP 3.48 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)C(F)(F)F
|
| CHEMBL362996 ChEMBL | P23141 | 8.68 ~2.1 nM | 342.4 Da LogP 3.82 TPSA 68.3 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
|
| CHEMBL3752467 ChEMBL | P04058 | 8.68 ~2.1 nM | 441.6 Da LogP 7.01 TPSA 50.1 | 1 viol. | ✓ Clean |
c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
|
| CHEMBL1812864 ChEMBL | P23141 | 8.66 ~2.2 nM | 218.3 Da LogP 3.41 TPSA 34.1 | ✓ Ro5 | Alert |
CCCCCCC(=O)C(=O)c1ccccc1
|
| CHEMBL190672 ChEMBL | P23141 | 8.66 ~2.2 nM | 380.1 Da LogP 4.40 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1
|
| CHEMBL86668 ChEMBL | P23141 | 8.64 ~2.3 nM | 238.3 Da LogP 4.65 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC(=O)C(F)(F)F
|
| CHEMBL107516 ChEMBL | P04058 | 8.62 ~2.4 nM | 246.7 Da LogP 3.74 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
Nc1c2c(nc3cccc(Cl)c13)CCCCC2
|
| CHEMBL4282357 ChEMBL | P23141 | 8.62 ~2.4 nM | 292.3 Da LogP 3.67 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
Cc1cccc2c1ccc1c3occ(C)c3c(=O)oc(=O)c21
|
| CHEMBL86868 ChEMBL | P04058 | 8.62 ~2.4 nM | 188.1 Da LogP 2.74 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL3221275 ChEMBL | P04058 | 8.61 ~2.5 nM | 563.7 Da LogP 6.60 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4cc…
|
| CHEMBL51931 ChEMBL | P23141 | 8.60 ~2.5 nM | 208.2 Da LogP 2.73 TPSA 34.1 | ✓ Ro5 | Alert |
O=C1C(=O)c2ccccc2-c2ccccc21
|
| CHEMBL4849361 ChEMBL | P23141 | 8.54 ~2.9 nM | 302.3 Da LogP 2.46 TPSA 67.8 | ✓ Ro5 | Alert |
CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
|
| CHEMBL2393111 ChEMBL | P04058 | 8.53 ~3.0 nM | 668.3 Da LogP 9.21 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(…
|
| CHEMBL108313 ChEMBL | P04058 | 8.52 ~3.0 nM | 374.4 Da LogP 4.59 TPSA 65.2 | ✓ Ro5 | ✓ Clean |
Cc1nc2ccccc2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL108696 ChEMBL | P04058 | 8.52 ~3.0 nM | 408.4 Da LogP 5.44 TPSA 56.0 | 1 viol. | ✓ Clean |
Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL1812856 ChEMBL | P23141 | 8.52 ~3.0 nM | 198.3 Da LogP 3.29 TPSA 34.1 | ✓ Ro5 | Alert |
CCCCCC(=O)C(=O)CCCCC
|
| CHEMBL367966 ChEMBL | P23141 | 8.52 ~3.0 nM | 308.4 Da LogP 4.60 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
|
| CHEMBL3221290 ChEMBL | P04058 | 8.51 ~3.1 nM | 570.1 Da LogP 6.48 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCNc2c3c(nc4cc(C…
|
| CHEMBL3221286 ChEMBL | P04058 | 8.48 ~3.3 nM | 605.8 Da LogP 7.77 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCCNc2c3c(nc…
|
| CHEMBL460808 ChEMBL | P23141 | 8.48 ~3.3 nM | 262.3 Da LogP 1.56 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
CCCCCC[S+]([O-])CC(O)(O)C(F)(F)F
|
| E20 ChEMBL | P04058 | 8.48 ~3.3 nM | 379.5 Da LogP 4.36 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccc…
|
| CHEMBL1678 ChEMBL | P04058 | 8.47 ~3.4 nM | 416.0 Da LogP 4.78 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
|
| CHEMBL3221565 ChEMBL | P04058 | 8.46 ~3.5 nM | 612.2 Da LogP 7.65 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCNc2c3c(nc4c…
|
| CHEMBL3221285 ChEMBL | P04058 | 8.44 ~3.6 nM | 647.9 Da LogP 8.94 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c…
|
| CHEMBL4285759 ChEMBL | P23141 | 8.44 ~3.6 nM | 294.3 Da LogP 3.11 TPSA 56.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc2c1ccc1c3c(c(=O)oc(=O)c12)[C@@H](C)CO3
|
| CHEMBL419926 ChEMBL | P04058 | 8.42 ~3.8 nM | 392.4 Da LogP 4.73 TPSA 65.2 | ✓ Ro5 | ✓ Clean |
Cc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL270374 ChEMBL | P23141 | 8.40 ~4.0 nM | 284.4 Da LogP 4.99 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCSCC(=O)C(F)(F)F
|
| CHEMBL293277 ChEMBL | P23141 | 8.40 ~4.0 nM | 174.1 Da LogP 2.43 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(c1ccccc1)C(F)(F)F
|
| CHEMBL490866 ChEMBL | P04058 | 8.40 ~4.0 nM | 529.7 Da LogP 4.49 TPSA 79.1 | 1 viol. | ✓ Clean |
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C…
|
| CHEMBL3221287 ChEMBL | P04058 | 8.39 ~4.1 nM | 619.9 Da LogP 8.16 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(n…
|
| TFC ChEMBL | P23141 | 8.38 ~4.2 nM | 256.3 Da LogP 4.21 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCSCC(=O)C(F)(F)F
|
| CHEMBL4855755 ChEMBL | P23141 | 8.37 ~4.3 nM | 318.3 Da LogP 2.16 TPSA 77.0 | ✓ Ro5 | Alert |
CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F
|
| CHEMBL261172 ChEMBL | P23141 | 8.35 ~4.5 nM | 277.3 Da LogP 4.16 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1
|
| CHEMBL4101254 ChEMBL | P23141 | 8.35 ~4.5 nM | 264.3 Da LogP 3.18 TPSA 43.4 | ✓ Ro5 | Alert |
Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1
|
| CHEMBL519154 ChEMBL | P04058 | 8.35 ~4.5 nM | 494.7 Da LogP 5.60 TPSA 89.8 | 1 viol. | ✓ Clean |
O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1C…
|
| CHEMBL278020 ChEMBL | P04058 | 8.34 ~4.6 nM | 223.3 Da LogP 1.94 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
|
| CHEMBL4071772 ChEMBL | P23141 | 8.33 ~4.7 nM | 376.1 Da LogP 3.48 TPSA 43.4 | ✓ Ro5 | Alert |
O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O
|
| CHEMBL1812857 ChEMBL | P23141 | 8.32 ~4.8 nM | 226.4 Da LogP 4.07 TPSA 34.1 | ✓ Ro5 | Alert |
CCCCCCC(=O)C(=O)CCCCCC
|
| CHEMBL519475 ChEMBL | P04058 | 8.32 ~4.8 nM | 381.5 Da LogP 4.24 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([…
|
| CHEMBL4090451 ChEMBL | P23141 | 8.31 ~4.9 nM | 277.3 Da LogP 3.24 TPSA 37.4 | ✓ Ro5 | Alert |
Cc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1
|
| CHEMBL179760 ChEMBL | P23141 | 8.30 ~5.0 nM | 322.4 Da LogP 4.99 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
|
| CHEMBL182199 ChEMBL | P23141 | 8.30 ~5.0 nM | 336.4 Da LogP 5.38 TPSA 56.0 | 1 viol. | ✓ Clean |
O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
|
| CHEMBL235287 ChEMBL | P23141 | 8.30 ~5.0 nM | 222.3 Da LogP 3.29 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)C1CCCCC1)C1CCCCC1
|
| CHEMBL3221568 ChEMBL | P04058 | 8.30 ~5.0 nM | 654.3 Da LogP 8.82 TPSA 95.2 | 2 viol. | ✓ Clean |
Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(n…
|
| CHEMBL91417 ChEMBL | P23141 | 8.30 ~5.0 nM | 272.3 Da LogP 4.70 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCCc1ccccc1)C(F)(F)F
|
| CHEMBL108749 ChEMBL | P04058 | 8.29 ~5.1 nM | 408.8 Da LogP 5.24 TPSA 65.2 | 1 viol. | ✓ Clean |
Cc1nc2cccc(Cl)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
|
| CHEMBL4853637 ChEMBL | P23141 | 8.29 ~5.1 nM | 302.3 Da LogP 2.46 TPSA 67.8 | ✓ Ro5 | Alert |
CCOC(=O)/C(=N\Nc1cccc(C)c1)C(=O)C(F)(F)F
|
| CHEMBL440542 ChEMBL | P23141 | 8.28 ~5.2 nM | 228.3 Da LogP 3.43 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCCCCSCC(=O)C(F)(F)F
|
| CHEMBL192180 ChEMBL | P23141 | 8.27 ~5.4 nM | 244.7 Da LogP 3.41 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
|
| CHEMBL402615 ChEMBL | P23141 | 8.27 ~5.4 nM | 200.2 Da LogP 2.65 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCCSCC(=O)C(F)(F)F
|
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC100016393 ZINC | 1.000 | 275.3 Da LogP 1.89 TPSA 49.8 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1…
|
| ZINC100016396 ZINC | 1.000 | 275.3 Da LogP 1.89 TPSA 49.8 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](O)c1ccccc…
|
| ZINC100025275 ZINC | 1.000 | 275.3 Da LogP 1.89 TPSA 49.8 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2
|
| ZINC113812628 ZINC | 1.000 | 300.4 Da LogP 2.42 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CN(C(=O)n1cnc(-c2ccc[n+]([O-])c2)c1)C1CCCCC1
|
| ZINC12359995 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…
|
| ZINC13442447 ZINC | 1.000 | 256.3 Da LogP 2.09 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)NCCC[C@@H…
|
| ZINC15206143 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@]…
|
| ZINC15206149 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…
|
| ZINC1530808 ZINC | 1.000 | 202.4 Da LogP 1.96 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCC[N+](C)(C)C
|
| ZINC1531790 ZINC | 1.000 | 242.3 Da LogP 2.75 TPSA 43.4 | ✓ Ro5 | Alert |
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
|
| ZINC1532339 ZINC | 1.000 | 258.5 Da LogP 3.52 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
|
| ZINC1565503710 ZINC | 1.000 | 254.3 Da LogP -0.03 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCS
|
| ZINC1590838 ZINC | 1.000 | 342.4 Da LogP 3.82 TPSA 68.3 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
|
| ZINC16133932 ZINC | 1.000 | 474.5 Da LogP 4.88 TPSA 102.4 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…
|
| ZINC1686937 ZINC | 1.000 | 253.2 Da LogP 2.64 TPSA 77.3 | ✓ Ro5 | Alert |
O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
|
| ZINC169621207 ZINC | 1.000 | 256.3 Da LogP 2.09 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)NCCC[C@@H]…
|
| ZINC1699466 ZINC | 1.000 | 368.0 Da LogP 4.28 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
|
| ZINC1730254 ZINC | 1.000 | 216.4 Da LogP 2.35 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCC[N+](C)(C)C
|
| ZINC1730255 ZINC | 1.000 | 230.4 Da LogP 2.74 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCC[N+](C)(C)C
|
| ZINC1730256 ZINC | 1.000 | 244.5 Da LogP 3.13 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCCCCCCCC[N+](C)(C)C
|
| ZINC1792 ZINC | 1.000 | 223.3 Da LogP 1.94 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
|
| ZINC1857792028 ZINC | 1.000 | 430.6 Da LogP 0.04 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCS
|
| ZINC1857792057 ZINC | 1.000 | 474.6 Da LogP 0.06 TPSA 103.3 | 1 viol. | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS
|
| ZINC2099787 ZINC | 1.000 | 280.1 Da LogP 2.55 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21
|
| ZINC2169010 ZINC | 1.000 | 216.0 Da LogP 2.13 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
O=C1Nc2c(Cl)ccc(Cl)c2C1=O
|
| ZINC216961 ZINC | 1.000 | 237.2 Da LogP 1.19 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC(=O)Nc1cccc(C(=O)O)c1
|
| ZINC2384868 ZINC | 1.000 | 304.7 Da LogP 3.42 TPSA 52.6 | ✓ Ro5 | Alert |
COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC
|
| ZINC2586055 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[…
|
| ZINC28713881 ZINC | 1.000 | 246.2 Da LogP 3.03 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccccc1F)c1ccccc1F
|
| ZINC28713891 ZINC | 1.000 | 346.2 Da LogP 4.79 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
|
| ZINC3311689 ZINC | 1.000 | 238.3 Da LogP 3.37 TPSA 34.1 | ✓ Ro5 | Alert |
Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
|
| ZINC3870085 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O…
|
| ZINC3872828 ZINC | 1.000 | 256.3 Da LogP 2.09 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
|
| ZINC3872829 ZINC | 1.000 | 256.3 Da LogP 2.09 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)NCCC[C@H]…
|
| ZINC38917157 ZINC | 1.000 | 210.3 Da LogP -0.04 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCS
|
| ZINC4081651 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[…
|
| ZINC4293691 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]…
|
| ZINC43509538 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[…
|
| ZINC49048730 ZINC | 1.000 | 296.4 Da LogP 2.51 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1
|
| ZINC49410248 ZINC | 1.000 | 395.4 Da LogP 3.51 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2nc(-c3nnn(Cc4cccc(F)c4)c3C)no2)cc1OC
|
| ZINC53022903 ZINC | 1.000 | 275.4 Da LogP 1.77 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
|
| ZINC53151197 ZINC | 1.000 | 275.4 Da LogP 1.77 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
|
| ZINC57477897 ZINC | 1.000 | 369.4 Da LogP 2.81 TPSA 64.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(=O)n(CC(=O)NCc2ccc(F)cc2)c(-c2ccc(F)cc2)n1
|
| ZINC57988506 ZINC | 1.000 | 275.4 Da LogP 1.77 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C
|
| ZINC63844 ZINC | 1.000 | 219.2 Da LogP 1.04 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(N2C(=O)CCC2=O)c1
|
| ZINC71789682 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…
|
| ZINC71789800 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](…
|
| ZINC90741446 ZINC | 1.000 | 386.5 Da LogP 0.02 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCS
|
| ZINC90741447 ZINC | 1.000 | 298.4 Da LogP -0.01 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCS
|
| ZINC91689892 ZINC | 1.000 | 275.4 Da LogP 1.77 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL525622
ChEMBL
CHEMBL606348
ChEMBL
CHEMBL594870
ChEMBL
CHEMBL193228
ChEMBL
CHEMBL596236
ChEMBL
CHEMBL3221007
ChEMBL
CHEMBL593933
ChEMBL
TZ5
ChEMBL
CHEMBL606372
ChEMBL
CHEMBL208599
ChEMBL
CHEMBL3221005
ChEMBL
CHEMBL2393107
ChEMBL
CHEMBL467451
ChEMBL
CHEMBL4290236
ChEMBL
CHEMBL315634
ChEMBL
CHEMBL86546
ChEMBL
CHEMBL463556
ChEMBL
CHEMBL467450
ChEMBL
CHEMBL3221566
ChEMBL
CHEMBL4293626
ChEMBL
CHEMBL155514
ChEMBL
CHEMBL2393227
ChEMBL
CHEMBL413727
ChEMBL
CHEMBL464002
ChEMBL
CHEMBL460806
ChEMBL
CHEMBL460807
ChEMBL
CHEMBL448922
ChEMBL
CHEMBL449775
ChEMBL
CHEMBL540657
ChEMBL
CHEMBL2393229
ChEMBL
CHEMBL483090
ChEMBL
CHEMBL1812859
ChEMBL
CHEMBL605303
ChEMBL
CHEMBL3221009
ChEMBL
CHEMBL175854
ChEMBL
CHEMBL449475
ChEMBL
CHEMBL91416
ChEMBL
CHEMBL2393108
ChEMBL
CHEMBL3217792
ChEMBL
CHEMBL3221283
ChEMBL
CHEMBL2393109
ChEMBL
CHEMBL3221006
ChEMBL
CHEMBL235503
ChEMBL
CHEMBL3221008
ChEMBL
CHEMBL192139
ChEMBL
CHEMBL594187
ChEMBL
CHEMBL3221292
ChEMBL
CHEMBL595114
ChEMBL
CHEMBL238062
ChEMBL
CHEMBL238063
ChEMBL
CHEMBL93675
ChEMBL
CHEMBL362996
ChEMBL
CHEMBL3752467
ChEMBL
CHEMBL1812864
ChEMBL
CHEMBL190672
ChEMBL
CHEMBL86668
ChEMBL
CHEMBL107516
ChEMBL
CHEMBL4282357
ChEMBL
CHEMBL86868
ChEMBL
CHEMBL3221275
ChEMBL
CHEMBL51931
ChEMBL
CHEMBL4849361
ChEMBL
CHEMBL2393111
ChEMBL
CHEMBL108313
ChEMBL
CHEMBL108696
ChEMBL
CHEMBL1812856
ChEMBL
CHEMBL367966
ChEMBL
CHEMBL3221290
ChEMBL
CHEMBL3221286
ChEMBL
CHEMBL460808
ChEMBL
E20
ChEMBL
CHEMBL1678
ChEMBL
CHEMBL3221565
ChEMBL
CHEMBL3221285
ChEMBL
CHEMBL4285759
ChEMBL
CHEMBL419926
ChEMBL
CHEMBL270374
ChEMBL
CHEMBL293277
ChEMBL
CHEMBL490866
ChEMBL
CHEMBL3221287
ChEMBL
TFC
ChEMBL
CHEMBL4855755
ChEMBL
CHEMBL261172
ChEMBL
CHEMBL4101254
ChEMBL
CHEMBL519154
ChEMBL
CHEMBL278020
ChEMBL
CHEMBL4071772
ChEMBL
CHEMBL1812857
ChEMBL
CHEMBL519475
ChEMBL
CHEMBL4090451
ChEMBL
CHEMBL179760
ChEMBL
CHEMBL182199
ChEMBL
CHEMBL235287
ChEMBL
CHEMBL3221568
ChEMBL
CHEMBL91417
ChEMBL
CHEMBL108749
ChEMBL
CHEMBL4853637
ChEMBL
CHEMBL440542
ChEMBL
CHEMBL192180
ChEMBL
CHEMBL402615